Detailed information for compound 1611197

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 458.592 | Formula: C29H34N2O3
  • H donors: 1 H acceptors: 2 LogP: 4.84 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 1
  • SMILES: OC(CN1CCN(CC1)c1ccc(cc1)C)COc1ccccc1C(=O)CCc1ccccc1
  • InChi: 1S/C29H34N2O3/c1-23-11-14-25(15-12-23)31-19-17-30(18-20-31)21-26(32)22-34-29-10-6-5-9-27(29)28(33)16-13-24-7-3-2-4-8-24/h2-12,14-15,26,32H,13,16-22H2,1H3
  • InChiKey: ZJYHULVNOMALBG-UHFFFAOYSA-N  

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens sodium channel, voltage-gated, type V, alpha subunit Starlite/ChEMBL References
Homo sapiens potassium inwardly-rectifying channel, subfamily J, member 11 Starlite/ChEMBL References
Homo sapiens potassium voltage-gated channel, subfamily H (eag-related), member 2 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma japonicum ko:K04910 potassium voltage-gated channel, Eag-related subfamily H, member 7, putative Get druggable targets OG5_128858 All targets in OG5_128858
Leishmania infantum calcium channel protein, putative,ion transporter, putative Get druggable targets OG5_126819 All targets in OG5_126819
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128858 All targets in OG5_128858
Leishmania major calcium channel protein, putative,ion transporter, putative Get druggable targets OG5_126819 All targets in OG5_126819
Schistosoma mansoni voltage-gated potassium channel Get druggable targets OG5_128858 All targets in OG5_128858
Schistosoma japonicum ko:K04910 potassium voltage-gated channel, Eag-related subfamily H, member 7, putative Get druggable targets OG5_128858 All targets in OG5_128858
Echinococcus granulosus sodium channel protein Get druggable targets OG5_126819 All targets in OG5_126819
Echinococcus multilocularis potassium voltage gated channel subfamily H Get druggable targets OG5_128858 All targets in OG5_128858
Echinococcus granulosus potassium voltage gated channel subfamily H Get druggable targets OG5_128858 All targets in OG5_128858
Trichomonas vaginalis voltage and ligand gated potassium channel, putative Get druggable targets OG5_128858 All targets in OG5_128858
Leishmania donovani calcium channel protein, putative Get druggable targets OG5_126819 All targets in OG5_126819
Loa Loa (eye worm) voltage and ligand gated potassium channel Get druggable targets OG5_128858 All targets in OG5_128858
Brugia malayi Voltage-gated potassium channel, HERG (KCNH2)-related. C. elegans unc-103 ortholog Get druggable targets OG5_128858 All targets in OG5_128858
Echinococcus granulosus voltage gated sodium channel Nav1 alpha subunit Get druggable targets OG5_126819 All targets in OG5_126819
Leishmania braziliensis calcium channel protein, putative,ion transporter, putative Get druggable targets OG5_126819 All targets in OG5_126819
Echinococcus multilocularis sodium channel protein Get druggable targets OG5_126819 All targets in OG5_126819
Schistosoma mansoni voltage-gated potassium channel Get druggable targets OG5_128858 All targets in OG5_128858
Trichomonas vaginalis voltage and ligand gated potassium channel, putative Get druggable targets OG5_128858 All targets in OG5_128858
Leishmania mexicana calcium channel protein, putative,ion transporter, putative Get druggable targets OG5_126819 All targets in OG5_126819
Schistosoma japonicum Potassium voltage-gated channel subfamily H member 2, putative Get druggable targets OG5_128858 All targets in OG5_128858

By sequence similarity to non orthologous known druggable targets
No druggable targets predicted by sequence similarity

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Echinococcus granulosus voltage gated sodium channel Nav1 alpha subunit 0.00482346 0.385196 1
Toxoplasma gondii hypothetical protein 0.0102041 1 0.5
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.00325276 0.205725 0.5
Echinococcus granulosus potassium voltage gated channel subfamily H 0.00383893 0.272702 0.707956
Schistosoma mansoni voltage-gated potassium channel 0.00420245 0.314238 1
Loa Loa (eye worm) hypothetical protein 0.0102041 1 1
Loa Loa (eye worm) voltage and ligand gated potassium channel 0.00383893 0.272702 0.272702
Loa Loa (eye worm) hypothetical protein 0.0102041 1 1
Loa Loa (eye worm) hypothetical protein 0.0102041 1 1
Echinococcus granulosus sodium channel protein 0.00482346 0.385196 1
Loa Loa (eye worm) inward rectifying k channel family protein 1 0.0102041 1 1
Echinococcus multilocularis sodium channel protein 0.00482346 0.385196 1
Brugia malayi Voltage-gated potassium channel, HERG (KCNH2)-related. C. elegans unc-103 ortholog 0.00383893 0.272702 1
Leishmania major calcium channel protein, putative,ion transporter, putative 0.00482346 0.385196 0.5
Schistosoma mansoni voltage-gated potassium channel 0.00420245 0.314238 1
Echinococcus multilocularis potassium voltage gated channel subfamily H 0.00383893 0.272702 0.707956
Loa Loa (eye worm) hypothetical protein 0.00333631 0.215271 0.215271
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.00325276 0.205725 0.5

Activities

Activity type Activity value Assay description Source Reference
CL (ADMET) = 30 ml/min.kg Intrinsic clearance in CD9 mouse liver microsomes at 2 mM ChEMBL. 22708838
EC50 (functional) = 390 nM Antimalarial activity against Plasmodium falciparum 3D7 after 72 hrs by MSF assay ChEMBL. 22708838
EC90 (functional) = 1300 nM Antimalarial activity against Plasmodium falciparum 3D7 after 72 hrs by MSF assay ChEMBL. 22708838
IC50 (binding) = 4.31 uM Inhibition of human ERG by patch clamp assay ChEMBL. 22708838
IC50 (binding) > 5 uM Inhibition of Nav1.5 assessed as tonic inhibition by patch clamp assay ChEMBL. 22708838
IC50 (binding) > 5 uM Inhibition of Nav1.5 assessed as phasic inhibition by patch clamp assay ChEMBL. 22708838
IC50 (binding) > 5 uM Inhibition of Kir6.2 by patch clamp assay ChEMBL. 22708838
Inhibition (ADMET) = 71 % Inhibition of CYP2D6 in human liver microsomes at 10 uM after 20 mins by LC-MS/MS analysis relative to control ChEMBL. 22708838
Inhibition (ADMET) = 92 % Inhibition of CYP2D6 in human liver microsomes at 1 uM after 20 mins by LC-MS/MS analysis relative to control ChEMBL. 22708838

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Plasmodium falciparum ChEMBL23 22708838

Many chemical entities in TDR Targets come from high-throughput screenings with whole cells or tissue samples, and not all assayed compounds have been tested against a single a single target protein, probably because they get ruled out during screening process. Even if these compounds may have not been of interest in the original screening, they may come as interesting leads for other screening assays. Furthermore, we may be able to propose drug-target associations using chemical similarities and network patterns.

Annotated phenotypes:

We have no manually annotated phenotypes for this drug. What does this mean? / Care to help?
In TDR Targets, information about phenotypes that are caused by drugs, or by genetic manipulation of cells (e.g. gene knockouts or knockdowns) is manually curated from the literature. These descriptions help to describe the potential of the target for drug development. If no information is available for this gene or if the information is incomplete, this may mean that i) the papers containing this information either appeared after the curation effort for this organism was carried out or they were inadvertently missed by curators; or that ii) the curation effort for this organism has not yet started.
 
In any case, if you have information about papers containing relevant validation data for this target, please log in using your TDR Targets username and password and send them to us using the corresponding form in this page (only visible to registered users) or contact us.

External resources for this compound

Bibliographic References

1 literature reference was collected for this gene.

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